ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate

C15H16N2O4 — CID 20711169

IUPACethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate
SMILESCCOC(=O)C(c1ccc(C)cc1)n1ccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c1-3-21-15(18)14(12-6-4-11(2)5-7-12)16-9-8-13(10-16)17(19)20/h4-10,14H,3H2,1-2H3
InChIKeyKQMCQERFKLMAMZ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.86
Rot. Bonds5

About ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate

ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate (PubChem CID 20711169) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate
PubChem CID20711169
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate
SMILESCCOC(=O)C(c1ccc(C)cc1)n1ccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c1-3-21-15(18)14(12-6-4-11(2)5-7-12)16-9-8-13(10-16)17(19)20/h4-10,14H,3H2,1-2H3
InChIKeyKQMCQERFKLMAMZ-UHFFFAOYSA-N
XLogP2.86
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate
CID 106676929
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate (CID 20711169) is ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate is CCOC(=O)C(c1ccc(C)cc1)n1ccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate?
The InChIKey is KQMCQERFKLMAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-21-15(18)14(12-6-4-11(2)5-7-12)16-9-8-13(10-16)17(19)20/h4-10,14H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate?
ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate has a molecular weight of 288.30 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-2-(3-nitropyrrol-1-yl)acetate is sourced from PubChem (CID 20711169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).